CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108009_s0_p7_t0 (8573)

Formula C₃₂H₃₇ClN₃O₂

MW 531.12

InChIKey YOVCSQXIWUBABU-GFJYXDELNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.15

logP 6.2265

PSA 45.06

MR 165.84

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.64149

PM7_Total_Energy_ev -5840.16463

PM7_Electronic_Energy_ev -61546.7992

PM7_Dipole_Debye 13.63653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.185

PM7_LUMO_Energy_ev -3.379

PM7_COSMO_Area_square_ang 505.64

PM7_COSMO_Volue_cubic_ang 662.01

PM7_Electron_Affinity_ev 3.379

PM7_Ionization_Energy_ev 11.185

PM7_Energy_Gap_ev 7.806

PM7_Global_Hardness_ev 3.903

PM7_Global_Softness_ev 0.25621316935690497

PM7_Chemical_Potential_ev -7.282

PM7_Electronigativity_ev 7.282

PM7_Back_Donation_Energy_ev -0.97575

PM7_Electrophilicity_ev 6.793174993594671

OPENEYE_Name (5~{R})-5-benzyl-3-[(2~{R})-2-(3-chlorophenyl)-4-(4-phenylpiperidin-1-ium-1-yl)butyl]-1-methyl-imidazolidine-2,4-dione

SMILES c1ccc(cc1)C2CC[NH+](CC2)CCC(c3cccc(c3)Cl)CN4C(=O)C(N(C4=O)C)Cc5ccccc5

Canonical_SMILES Clc1cccc(c1)[C@H](CN1C(=O)[C@H](N(C1=O)C)Cc1ccccc1)CC[N@@H+]1CC[C@H](CC1)c1ccccc1

InChI 1/C32H36ClN3O2/c1-34-30(21-24-9-4-2-5-10-24)31(37)36(32(34)38)23-28(27-13-8-14-29(33)22-27)17-20-35-18-15-26(16-19-35)25-11-6-3-7-12-25/h2-14,22,26,28,30H,15-21,23H2,1H3/p+1/fC32H37ClN3O2/h35H/q+1

InChI_3D 1S/C32H36ClN3O2/c1-34-30(21-24-9-4-2-5-10-24)31(37)36(32(34)38)23-28(27-13-8-14-29(33)22-27)17-20-35-18-15-26(16-19-35)25-11-6-3-7-12-25/h2-14,22,26,28,30H,15-21,23H2,1H3/p+1/t28-,30+/m0/s1

AuxInfo 1/1/N:27,2,1,5,6,3,4,7,10,11,8,9,12,13,21,22,29,23,24,30,28,14,31,16,15,25,17,32,18,26,19,20,38,34,35,33,36,37/E:(4,5)(6,7)(9,10)(11,12)(15,16)(18,19)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;d8s9;d10s11;s12d14;d13s14;;;;;s21;s22;s15s21s22;s19;;s16s26;;s29;;s17s29s31;s19s20s31;s20s26s27;s23s24s30;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s35;/rC:2.4144,-2.883,0;-9.2761,5.0167,0;1.4298,-3.0585,0;2.76,-1.9446,0;-9.2466,6.0162,0;-8.4282,4.4864,0;-.4899,7.6382,0;.7845,-2.2879,0;2.1146,-1.1739,0;-8.3602,6.4904,0;-7.5419,4.9605,0;-1.2519,6.9906,0;.4558,7.2977,0;-.132,5.6653,0;1.1236,-1.3417,0;-7.5034,5.9649,0;-1.0777,6.0058,0;.6396,6.3094,0;-4.7034,6.3349,0;-3.4632,7.38,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-5.0785,7.262,0;-4.3908,8.9071,0;-6.6216,6.4365,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-3.0604,5.6431,0;-2.4161,4.8783,0;-3.7047,6.4079,0;-4.3164,7.9099,0;0,2.0104,0;-5.2318,5.4859,0;-2.5367,7.7562,0;1.5805,5.9706,0;2.7354,-3.2663,0;-9.717,4.7808,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-9.6716,6.2795,0;-8.4452,3.9866,0;-.5791,8.1302,0;.2922,-2.3757,0;2.2875,-.7048,0;-8.3455,6.9901,0;-7.118,4.6953,0;-1.7223,7.16,0;.8368,7.6215,0;-.0449,5.1729,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-5.3599,7.6752,0;-4.8894,8.8699,0;-3.8922,8.9443,0;-4.428,9.4057,0;-6.8574,6.8774,0;-6.3857,5.9957,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.4428,5.321,0;-2.678,5.9652,0;-2.7985,4.5562,0;.3221,2.3928,0;

Duplicates CHEMBL108009_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108009_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108009_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108009_s0_p7_t0.sdf

Formula	C₃₂H₃₇ClN₃O₂
MW	531.12
InChIKey	YOVCSQXIWUBABU-GFJYXDELNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.15
logP	6.2265
PSA	45.06
MR	165.84
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.64149
PM7_Total_Energy_ev	-5840.16463
PM7_Electronic_Energy_ev	-61546.7992
PM7_Dipole_Debye	13.63653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.185
PM7_LUMO_Energy_ev	-3.379
PM7_COSMO_Area_square_ang	505.64
PM7_COSMO_Volue_cubic_ang	662.01
PM7_Electron_Affinity_ev	3.379
PM7_Ionization_Energy_ev	11.185
PM7_Energy_Gap_ev	7.806
PM7_Global_Hardness_ev	3.903
PM7_Global_Softness_ev	0.25621316935690497
PM7_Chemical_Potential_ev	-7.282
PM7_Electronigativity_ev	7.282
PM7_Back_Donation_Energy_ev	-0.97575
PM7_Electrophilicity_ev	6.793174993594671
OPENEYE_Name	(5~{R})-5-benzyl-3-[(2~{R})-2-(3-chlorophenyl)-4-(4-phenylpiperidin-1-ium-1-yl)butyl]-1-methyl-imidazolidine-2,4-dione
SMILES	c1ccc(cc1)C2CC[NH+](CC2)CCC(c3cccc(c3)Cl)CN4C(=O)C(N(C4=O)C)Cc5ccccc5
Canonical_SMILES	Clc1cccc(c1)[C@H](CN1C(=O)[C@H](N(C1=O)C)Cc1ccccc1)CC[N@@H+]1CC[C@H](CC1)c1ccccc1
InChI	1/C32H36ClN3O2/c1-34-30(21-24-9-4-2-5-10-24)31(37)36(32(34)38)23-28(27-13-8-14-29(33)22-27)17-20-35-18-15-26(16-19-35)25-11-6-3-7-12-25/h2-14,22,26,28,30H,15-21,23H2,1H3/p+1/fC32H37ClN3O2/h35H/q+1
InChI_3D	1S/C32H36ClN3O2/c1-34-30(21-24-9-4-2-5-10-24)31(37)36(32(34)38)23-28(27-13-8-14-29(33)22-27)17-20-35-18-15-26(16-19-35)25-11-6-3-7-12-25/h2-14,22,26,28,30H,15-21,23H2,1H3/p+1/t28-,30+/m0/s1
AuxInfo	1/1/N:27,2,1,5,6,3,4,7,10,11,8,9,12,13,21,22,29,23,24,30,28,14,31,16,15,25,17,32,18,26,19,20,38,34,35,33,36,37/E:(4,5)(6,7)(9,10)(11,12)(15,16)(18,19)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;d8s9;d10s11;s12d14;d13s14;;;;;s21;s22;s15s21s22;s19;;s16s26;;s29;;s17s29s31;s19s20s31;s20s26s27;s23s24s30;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s35;/rC:2.4144,-2.883,0;-9.2761,5.0167,0;1.4298,-3.0585,0;2.76,-1.9446,0;-9.2466,6.0162,0;-8.4282,4.4864,0;-.4899,7.6382,0;.7845,-2.2879,0;2.1146,-1.1739,0;-8.3602,6.4904,0;-7.5419,4.9605,0;-1.2519,6.9906,0;.4558,7.2977,0;-.132,5.6653,0;1.1236,-1.3417,0;-7.5034,5.9649,0;-1.0777,6.0058,0;.6396,6.3094,0;-4.7034,6.3349,0;-3.4632,7.38,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-5.0785,7.262,0;-4.3908,8.9071,0;-6.6216,6.4365,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-3.0604,5.6431,0;-2.4161,4.8783,0;-3.7047,6.4079,0;-4.3164,7.9099,0;0,2.0104,0;-5.2318,5.4859,0;-2.5367,7.7562,0;1.5805,5.9706,0;2.7354,-3.2663,0;-9.717,4.7808,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-9.6716,6.2795,0;-8.4452,3.9866,0;-.5791,8.1302,0;.2922,-2.3757,0;2.2875,-.7048,0;-8.3455,6.9901,0;-7.118,4.6953,0;-1.7223,7.16,0;.8368,7.6215,0;-.0449,5.1729,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-5.3599,7.6752,0;-4.8894,8.8699,0;-3.8922,8.9443,0;-4.428,9.4057,0;-6.8574,6.8774,0;-6.3857,5.9957,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.4428,5.321,0;-2.678,5.9652,0;-2.7985,4.5562,0;.3221,2.3928,0;
Duplicates	CHEMBL108009_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108009_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108009_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108009_s0_p7_t0.sdf